[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride

C34H27Cl2N2O2P — CID 75366381

IUPAC[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
SMILESO=C(Nc1ccc(Cl)cc1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C34H26ClN2O2P.ClH/c35-27-21-23-28(24-22-27)36-34(39)32(37-33(38)26-13-5-1-6-14-26)25-40(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;/h1-25H,(H-,36,37,38,39);1H/b32-25-;
InChIKeyCRKIXIFYZPFZHS-KMHUKDJRSA-N
MW597.48 g/mol
LogP3.55
Rot. Bonds8

About [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride

[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride (PubChem CID 75366381) has the molecular formula C34H27Cl2N2O2P and a molecular weight of 597.48 g/mol. Its IUPAC name is [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
PubChem CID75366381
Molecular FormulaC34H27Cl2N2O2P
Molecular Weight597.48 g/mol
Exact Mass596.12
IUPAC Name[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
SMILESO=C(Nc1ccc(Cl)cc1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C34H26ClN2O2P.ClH/c35-27-21-23-28(24-22-27)36-34(39)32(37-33(38)26-13-5-1-6-14-26)25-40(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;/h1-25H,(H-,36,37,38,39);1H/b32-25-;
InChIKeyCRKIXIFYZPFZHS-KMHUKDJRSA-N
XLogP3.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 4690831
(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
CID 4165172
[(Z)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 45047243
[(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 51059027
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136449
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 51062830
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride?
The IUPAC name of [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride (CID 75366381) is [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride.
What is the SMILES notation for [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride?
The canonical SMILES for [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride is O=C(Nc1ccc(Cl)cc1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[Cl-].
What is the InChIKey of [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride?
The InChIKey is CRKIXIFYZPFZHS-KMHUKDJRSA-N. The full InChI is InChI=1S/C34H26ClN2O2P.ClH/c35-27-21-23-28(24-22-27)36-34(39)32(37-33(38)26-13-5-1-6-14-26)25-40(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;/h1-25H,(H-,36,37,38,39);1H/b32-25-;.
What are the key properties of [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride?
[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride has a molecular weight of 597.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride is sourced from PubChem (CID 75366381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).